3-[2-[(2S)-3,3-dimethylpentan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-8-amine

C36H65NO2 — CID 155199640

About 3-[2-[(2S)-3,3-dimethylpentan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-8-amine

3-[2-[(2S)-3,3-dimethylpentan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-8-amine (PubChem CID 155199640) has the molecular formula C36H65NO2 and a molecular weight of 543.92 g/mol. Its IUPAC name is 3-[2-[(2S)-3,3-dimethylpentan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-8-amine.

Molecular Properties

• Compound Name: 3-[2-[(2S)-3,3-dimethylpentan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-8-amine
• PubChem CID: 155199640
• Molecular Formula: C36H65NO2
• Molecular Weight: 543.92 g/mol
• Exact Mass: 543.50
• IUPAC Name: 3-[2-[(2S)-3,3-dimethylpentan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-8-amine
• SMILES: CCC(C)(C)[C@H](C)OCCOC1CCC2(C)C(=CCC3(N)C2CCC2(C)C([C@H](C)CCCC(C)C)CCC23)C1
• InChI: InChI=1S/C36H65NO2/c1-10-33(6,7)27(5)38-22-23-39-29-17-19-34(8)28(24-29)16-21-36(37)31-15-14-30(26(4)13-11-12-25(2)3)35(31,9)20-18-32(34)36/h16,25-27,29-32H,10-15,17-24,37H2,1-9H3/t26-,27+,29?,30?,31?,32?,34?,35?,36?/m1/s1
• InChIKey: HMJUUOMMHSBDSS-SMTVDYKISA-N
• XLogP: 9.34
• TPSA: 44.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.92
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-3,3-dimethylpentan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-8-amine?

The IUPAC name of 3-[2-[(2S)-3,3-dimethylpentan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-8-amine (CID 155199640) is 3-[2-[(2S)-3,3-dimethylpentan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-8-amine.

What is the SMILES notation for 3-[2-[(2S)-3,3-dimethylpentan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-8-amine?

The canonical SMILES for 3-[2-[(2S)-3,3-dimethylpentan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-8-amine is CCC(C)(C)[C@H](C)OCCOC1CCC2(C)C(=CCC3(N)C2CCC2(C)C([C@H](C)CCCC(C)C)CCC23)C1.

What is the InChIKey of 3-[2-[(2S)-3,3-dimethylpentan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-8-amine?

The InChIKey is HMJUUOMMHSBDSS-SMTVDYKISA-N. The full InChI is InChI=1S/C36H65NO2/c1-10-33(6,7)27(5)38-22-23-39-29-17-19-34(8)28(24-29)16-21-36(37)31-15-14-30(26(4)13-11-12-25(2)3)35(31,9)20-18-32(34)36/h16,25-27,29-32H,10-15,17-24,37H2,1-9H3/t26-,27+,29?,30?,31?,32?,34?,35?,36?/m1/s1.

What are the key properties of 3-[2-[(2S)-3,3-dimethylpentan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-8-amine?

3-[2-[(2S)-3,3-dimethylpentan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-8-amine has a molecular weight of 543.92 g/mol, XLogP of 9.34, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2S)-3,3-dimethylpentan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-8-amine is sourced from PubChem (CID 155199640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).